GENERAL INFO

Title: Coumaphos_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388635
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClO5PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2119.44430202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7562 -3.5767 1.2943 5.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2546 -141.5075 -157.3118 -17.4450 13.3435 4.5554

JOB |

Energies

Energy Value Units
SCF Done: -2119.44430202 Eh
Zero-point correction 0.284950 Eh
Thermal correction to Energy 0.307930 Eh
Thermal correction to Enthalpy 0.308874 Eh
Thermal correction to Gibbs Free Energy 0.228244 Eh
Sum of electronic and zero-point Energies -2119.159352 Eh
Sum of electronic and thermal Energies -2119.136372 Eh
Sum of electronic and thermal Enthalpies -2119.135428 Eh
Sum of electronic and thermal Free Energies -2119.216058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7562 -3.5767 1.2943 5.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2546 -141.5075 -157.3118 -17.4450 13.3435 4.5554

JOB |

Energies

Energy Value Units
SCF Done: -2119.44430202 Eh

Energy Value Units
HF -2119.444302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7562 -3.5767 1.2943 5.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2546 -141.5075 -157.3118 -17.4450 13.3435 4.5554

JOB |

Energies

Energy Value Units
SCF Done: -2119.44430202 Eh

Energy Value Units
HF -2119.444302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7562 -3.5767 1.2943 5.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2546 -141.5075 -157.3118 -17.4450 13.3435 4.5554

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2119.55602808 Eh

Energy Value Units
HF -2119.5560281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7386 -3.3971 1.0157 5.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0984 -141.0509 -156.1134 -17.0982 13.6004 4.3516

Report data Creative Commons License
This HTML file Creative Commons License